methyl 2-[2-[(3R,12S,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-5-hydroxyphenyl]acetate

C29H42O6 — CID 162929898

IUPACmethyl 2-[2-[(3R,12S,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-5-hydroxyphenyl]acetate
SMILESC=C[C@@](C)(CCC=C(C)CCC=C(C)[C@H](O)[C@@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC
InChIInChI=1S/C29H42O6/c1-8-29(6,35-26-15-14-24(30)18-23(26)19-27(32)34-7)16-10-12-21(4)11-9-13-22(5)28(33)25(31)17-20(2)3/h8,12-15,17-18,25,28,30-31,33H,1,9-11,16,19H2,2-7H3/t25-,28-,29-/m0/s1
InChIKeyOXEKXGDCBFXSKR-FMYROPPKSA-N
MW486.65 g/mol
LogP5.57
Rot. Bonds14

About methyl 2-[2-[(3R,12S,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-5-hydroxyphenyl]acetate

methyl 2-[2-[(3R,12S,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-5-hydroxyphenyl]acetate (PubChem CID 162929898) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is methyl 2-[2-[(3R,12S,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-5-hydroxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3R,12S,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-5-hydroxyphenyl]acetate
PubChem CID162929898
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Namemethyl 2-[2-[(3R,12S,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-5-hydroxyphenyl]acetate
SMILESC=C[C@@](C)(CCC=C(C)CCC=C(C)[C@H](O)[C@@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC
InChIInChI=1S/C29H42O6/c1-8-29(6,35-26-15-14-24(30)18-23(26)19-27(32)34-7)16-10-12-21(4)11-9-13-22(5)28(33)25(31)17-20(2)3/h8,12-15,17-18,25,28,30-31,33H,1,9-11,16,19H2,2-7H3/t25-,28-,29-/m0/s1
InChIKeyOXEKXGDCBFXSKR-FMYROPPKSA-N
XLogP5.57
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[2-[(3R,12S,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-5-hydroxyphenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3R,12S,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-5-hydroxyphenyl]acetate?
The IUPAC name of methyl 2-[2-[(3R,12S,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-5-hydroxyphenyl]acetate (CID 162929898) is methyl 2-[2-[(3R,12S,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-5-hydroxyphenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(3R,12S,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-5-hydroxyphenyl]acetate?
The canonical SMILES for methyl 2-[2-[(3R,12S,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-5-hydroxyphenyl]acetate is C=C[C@@](C)(CCC=C(C)CCC=C(C)[C@H](O)[C@@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC.
What is the InChIKey of methyl 2-[2-[(3R,12S,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-5-hydroxyphenyl]acetate?
The InChIKey is OXEKXGDCBFXSKR-FMYROPPKSA-N. The full InChI is InChI=1S/C29H42O6/c1-8-29(6,35-26-15-14-24(30)18-23(26)19-27(32)34-7)16-10-12-21(4)11-9-13-22(5)28(33)25(31)17-20(2)3/h8,12-15,17-18,25,28,30-31,33H,1,9-11,16,19H2,2-7H3/t25-,28-,29-/m0/s1.
What are the key properties of methyl 2-[2-[(3R,12S,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-5-hydroxyphenyl]acetate?
methyl 2-[2-[(3R,12S,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-5-hydroxyphenyl]acetate has a molecular weight of 486.65 g/mol, XLogP of 5.57, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3R,12S,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-5-hydroxyphenyl]acetate is sourced from PubChem (CID 162929898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).